NP-MRD: Showing NP-Card for (-)-Cinnafragrin D (NP0076311)

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Record Information

Version

2.0

Created at

2022-04-28 21:27:39 UTC

Updated at

2022-04-28 21:27:39 UTC

NP-MRD ID

NP0076311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Cinnafragrin D

Description

(1S,3S,4S,9S,10S,13S,15S,17S,18S,19S,24S,25S)-25-(acetyloxy)-4,8,8,19,23,23-hexamethyl-2,14,16,28,29-pentaoxaoctacyclo[15.10.1.1¹³,¹⁸.0³,¹².0³,¹⁵.0⁴,⁹.0¹⁸,²⁷.0¹⁹,²⁴]Nonacosa-11,26-dien-10-yl acetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. (-)-Cinnafragrin D is found in Cinnamosma macrocarpa. Based on a literature review very few articles have been published on (1S,3S,4S,9S,10S,13S,15S,17S,18S,19S,24S,25S)-25-(acetyloxy)-4,8,8,19,23,23-hexamethyl-2,14,16,28,29-pentaoxaoctacyclo[15.10.1.1¹³,¹⁸.0³,¹².0³,¹⁵.0⁴,⁹.0¹⁸,²⁷.0¹⁹,²⁴]Nonacosa-11,26-dien-10-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223272D          

 43 50  0  0  1  0            999 V2000
    4.5147   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322   -1.6730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5328   -1.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7241   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.2911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5126   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -2.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5666   -3.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 41  1  6  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282223272D          

 43 50  0  0  1  0            999 V2000
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    2.7243   -1.2911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5126   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -2.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5666   -3.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -3.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -4.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -4.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -2.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9133   -2.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6647   -1.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -0.6072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4118   -0.7352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4683   -0.7281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9980   -0.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8106   -0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0989    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6477   -0.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    0.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    1.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    2.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 20 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 32 34  1  6  0  0  0
 19 34  1  1  0  0  0
 29 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 21 39  1  6  0  0  0
 20 40  1  0  0  0  0
 15 40  1  0  0  0  0
  5 41  1  6  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C=C2[C@@H]3O[C@H]4O[C@@H]5O[C@H](O[C@@]24[C@@]2(C)CCCC(C)(C)[C@H]12)C1=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]51O3

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O9/c1-17(35)37-21-15-19-25-39-27-33(19,31(7)13-9-11-29(3,4)23(21)31)43-26-20-16-22(38-18(2)36)24-30(5,6)12-10-14-32(24,8)34(20,42-25)28(40-26)41-27/h15-16,21-28H,9-14H2,1-8H3/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
GQFKYZWGIYNOQM-CXGLNCETSA-N

> <FORMULA>
C34H46O9

> <MOLECULAR_WEIGHT>
598.733

> <EXACT_MASS>
598.314183061

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.54011343743963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,9S,10S,13S,15S,17S,18S,19S,24S,25S)-25-(acetyloxy)-4,8,8,19,23,23-hexamethyl-2,14,16,28,29-pentaoxaoctacyclo[15.10.1.1^{13,18}.0^{3,12}.0^{3,15}.0^{4,9}.0^{18,27}.0^{19,24}]nonacosa-11,26-dien-10-yl acetate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.55497124033333

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8193009097454556

> <JCHEM_POLAR_SURFACE_AREA>
98.75000000000001

> <JCHEM_REFRACTIVITY>
152.38610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,9S,10S,13S,15S,17S,18S,19S,24S,25S)-25-(acetyloxy)-4,8,8,19,23,23-hexamethyl-2,14,16,28,29-pentaoxaoctacyclo[15.10.1.1^{13,18}.0^{3,12}.0^{3,15}.0^{4,9}.0^{18,27}.0^{19,24}]nonacosa-11,26-dien-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.427  -0.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.546  -1.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.189  -2.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.714  -3.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.595  -2.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.952  -0.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.085  -2.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.690  -4.166   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.915  -5.140   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.376  -4.638   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.524  -5.664   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.209  -7.171   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.358  -8.198   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.747  -7.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.571  -4.161   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.571  -4.629   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.991  -2.943   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.107  -2.062   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.017  -1.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.769  -1.372   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.874  -1.359   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.863  -0.178   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.380  -0.444   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.908  -1.891   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.919  -3.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.402  -2.806   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.698   1.062   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.807   0.134   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.337   1.287   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.185   1.523   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.246   0.347   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.345   0.274   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.942  -0.610   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.338   0.585   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.317   2.475   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.778   3.918   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.758   5.106   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.259   4.173   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.003  -2.625   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.948  -3.186   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.511  -0.971   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.674  -3.092   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.680  -4.143   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   41                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   17   33                                             
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8   16   40                                                  
CONECT   16   15   17                                                       
CONECT   17   16    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21   31   40                                             
CONECT   21   20   22   26   39                                             
CONECT   22   21   23   29                                                  
CONECT   23   22   24   27   28                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   23                                                            
CONECT   28   23                                                            
CONECT   29   22   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   20   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32    7                                                       
CONECT   34   32   19                                                       
CONECT   35   29   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   21                                                            
CONECT   40   20   15                                                       
CONECT   41    5                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1S,3S,4S,9S,10S,13S,15S,17S,18S,19S,24S,25S)-25-(Acetyloxy)-4,8,8,19,23,23-hexamethyl-2,14,16,28,29-pentaoxaoctacyclo[15.10.1.1,.0,.0,.0,.0,.0,]nonacosa-11,26-dien-10-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₆O₉

Average Mass

598.7330 Da

Monoisotopic Mass

598.31418 Da

IUPAC Name

(1S,3S,4S,9S,10S,13S,15S,17S,18S,19S,24S,25S)-25-(acetyloxy)-4,8,8,19,23,23-hexamethyl-2,14,16,28,29-pentaoxaoctacyclo[15.10.1.1^{13,18}.0^{3,12}.0^{3,15}.0^{4,9}.0^{18,27}.0^{19,24}]nonacosa-11,26-dien-10-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C=C2[C@@H]3O[C@H]4O[C@@H]5O[C@H](O[C@@]24[C@@]2(C)CCCC(C)(C)[C@H]12)C1=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]51O3

InChI Identifier

InChI=1S/C34H46O9/c1-17(35)37-21-15-19-25-39-27-33(19,31(7)13-9-11-29(3,4)23(21)31)43-26-20-16-22(38-18(2)36)24-30(5,6)12-10-14-32(24,8)34(20,42-25)28(40-26)41-27/h15-16,21-28H,9-14H2,1-8H3/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32-,33-,34-/m0/s1

InChI Key

GQFKYZWGIYNOQM-CXGLNCETSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cinnamosma macrocarpa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.62	ALOGPS
logP	5.55	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	98.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	152.39 m³·mol⁻¹	ChemAxon
Polarizability	63.54 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163104177

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Cinnafragrin D (NP0076311)

MOL for NP0076311 ((-)-Cinnafragrin D)

3D MOL for NP0076311 ((-)-Cinnafragrin D)

3D SDF for NP0076311 ((-)-Cinnafragrin D)

3D-SDF for NP0076311 ((-)-Cinnafragrin D)

PDB for NP0076311 ((-)-Cinnafragrin D)

3D PDB for NP0076311 ((-)-Cinnafragrin D)

SMILES for NP0076311 ((-)-Cinnafragrin D)

INCHI for NP0076311 ((-)-Cinnafragrin D)

Structure for NP0076311 ((-)-Cinnafragrin D)

3D Structure for NP0076311 ((-)-Cinnafragrin D)